GENERAL INFO

Title: 000219043
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129193
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H17N3O2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -895.358067351 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6630 -5.9121 -0.6308 6.9835

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3067 -114.3714 -115.9061 11.1090 -3.6718 0.0550

JOB |

Energies

Energy Value Units
SCF Done: -895.358079299 Eh
Zero-point correction 0.298514 Eh
Thermal correction to Energy 0.315441 Eh
Thermal correction to Enthalpy 0.316385 Eh
Thermal correction to Gibbs Free Energy 0.253366 Eh
Sum of electronic and zero-point Energies -895.059565 Eh
Sum of electronic and thermal Energies -895.042639 Eh
Sum of electronic and thermal Enthalpies -895.041694 Eh
Sum of electronic and thermal Free Energies -895.104713 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6849 5.9092 0.5208 6.9835

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.2562 -114.6785 -115.9871 -10.9420 4.1302 0.0572

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